5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol

C10H18S2 — CID 126704695

IUPAC5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol
SMILESCCC1C2CC(S)C(C2)C1CS
InChIInChI=1S/C10H18S2/c1-2-7-6-3-8(9(7)5-11)10(12)4-6/h6-12H,2-5H2,1H3
InChIKeyXZHNNZNFPSDKLV-UHFFFAOYSA-N
MW202.39 g/mol
LogP2.90
Rot. Bonds2

About 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol

5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol (PubChem CID 126704695) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol.

Molecular Properties

Compound Name5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol
PubChem CID126704695
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol
SMILESCCC1C2CC(S)C(C2)C1CS
InChIInChI=1S/C10H18S2/c1-2-7-6-3-8(9(7)5-11)10(12)4-6/h6-12H,2-5H2,1H3
InChIKeyXZHNNZNFPSDKLV-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol?
The IUPAC name of 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol (CID 126704695) is 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol.
What is the SMILES notation for 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol?
The canonical SMILES for 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol is CCC1C2CC(S)C(C2)C1CS.
What is the InChIKey of 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol?
The InChIKey is XZHNNZNFPSDKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-2-7-6-3-8(9(7)5-11)10(12)4-6/h6-12H,2-5H2,1H3.
What are the key properties of 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol?
5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol has a molecular weight of 202.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol is sourced from PubChem (CID 126704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).